but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane

C20H33N3O3 — CID 171094606

IUPACbut-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane
SMILESC=CCC.CCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C8H7N3O3.C8H18.C4H8/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5;1-4-6-7-8(3)5-2;1-3-4-2/h3H,1-2H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3
InChIKeyNKYIEXUWCSTHLL-UHFFFAOYSA-N
MW363.50 g/mol
LogP5.98
Rot. Bonds7

About but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane

but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane (PubChem CID 171094606) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane.

Molecular Properties

Compound Namebut-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane
PubChem CID171094606
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Namebut-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane
SMILESC=CCC.CCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C
InChIInChI=1S/C8H7N3O3.C8H18.C4H8/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5;1-4-6-7-8(3)5-2;1-3-4-2/h3H,1-2H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3
InChIKeyNKYIEXUWCSTHLL-UHFFFAOYSA-N
XLogP5.98
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane?
The IUPAC name of but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane (CID 171094606) is but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane.
What is the SMILES notation for but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane?
The canonical SMILES for but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane is C=CCC.CCCCC(C)CC.COc1cc([N+](=O)[O-])c(C#N)nc1C.
What is the InChIKey of but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane?
The InChIKey is NKYIEXUWCSTHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C8H18.C4H8/c1-5-8(14-2)3-7(11(12)13)6(4-9)10-5;1-4-6-7-8(3)5-2;1-3-4-2/h3H,1-2H3;8H,4-7H2,1-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane?
but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane has a molecular weight of 363.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;5-methoxy-6-methyl-3-nitropyridine-2-carbonitrile;3-methylheptane is sourced from PubChem (CID 171094606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).